N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 316935
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(nn(cc1)C(C)C)C(=O)N(CC1CC1)CCC1=CCCCC1
• Canonical SMILES: O=C(c1ccn(n1)C(C)C)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C19H29N3O/c1-15(2)22-13-11-18(20-22)19(23)21(14-17-8-9-17)12-10-16-6-4-3-5-7-16/h6,11,13,15,17H,3-5,7-10,12,14H2,1-2H3
• InChIKey: SVEBETDZLFTXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-1-isopropylpyrazole-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-1-isopropyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7142265
• LogD (pH = 7.4): 3.7142277
• Log P: 3.7142277
• 摩尔折射率: 105.8436 cm^3
• 极化性: 35.8215 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7